[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
PubChem CID: 14707122
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWCHRIPZSGWZAL-LBKPJZIZSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.3 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.663 |
| Compound Name | [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4236528 |
| Inchi | InChI=1S/C19H30O5/c1-8-19(7,22)12-18(24-16(6)21)11-14(4)10-17(9-13(2)3)23-15(5)20/h8-9,11,17-18,22H,1,10,12H2,2-7H3/b14-11+/t17-,18-,19+/m1/s1 |
| Smiles | CC(=C[C@H](C/C(=C/[C@H](C[C@](C)(C=C)O)OC(=O)C)/C)OC(=O)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients